Related papers: A simple model for vacancy order and disorder in d…
Understanding the microscopic mechanism of coexisting long-range orders (such as lattice supersolidity) in strongly correlated systems is a subject of immense interest. We study the possible manifestations of long-range orders, including…
First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…
We report $^{59}$Co, $^{93}$Nb, and $^{121}$Sb nuclear magnetic resonance (NMR) measurements combined with density functional theory (DFT) calculations on a series of half-Heusler semiconductors, including NbCoSn, ZrCoSb, TaFeSb and NbFeSb,…
Theoretical analysis of the electronic structure of the high-entropy-type superconductor (ScZrNb)$_{1-x}$(RhPd)$_x$, $x \in (0.35, 0.45)$ is presented. The studied material is a partially ordered CsCl-type structure, with two sublattices,…
Atomic disorder is a common limiting factor for the low-temperature mobility in monolayer transition-metal dichalcogenides (TMDs; MX2). Here, we study the effect of often occurring atomic vacancies on carrier scattering and transport in p-…
Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change…
Half-Heusler phases are among the most extensively studied thermoelectic materials. Bipolar thermal conductivity analysis performed for their sub-group based on rare-earth (R) metals, RNiSb, indicated on high mobility ratio in favor of…
Improvements in the thermoelectric properties of Half-Heusler materials have been achieved by means of a micrometer-scale phase separation that increases the phonon scattering and reduces the lattice thermal conductivity. A detailed study…
We study a two dimensional, two-band double-exchange model for $e_g$ electrons coupled to Jahn-Teller distortions in the presence of quenched disorder using a recently developed Monte-Carlo technique. In the absence of disorder the…
By performing experiments with thin-film resonators of NbSi, we elucidate a decoherence mechanism at work in disordered superconductors. This decoherence is caused by charged Two Level Systems (TLS) which couple to the conduction electrons…
We investigate electronic structures and thermoelectric properties of recent synthetic half-Heusler $\mathrm{ZrNiPb}$ by using generalized gradient approximation (GGA) and GGA plus spin-orbit coupling (GGA+SOC). Calculated results show that…
Charge and spin-Peierls instabilities in quarter-filled (n=1/2) compounds consisting of coupled ladders and/or zig-zag chains are investigated. Hubbard and t-J models including local Holstein and/or Peierls couplings to the lattice are…
On the quest for efficient thermoelectrics, semiconducting behavior is a targeted property. Yet, this is often difficult to achieve due to the complex interplay between electronic structure, temperature, and disorder. We find this to be the…
In this review we consider glass states of several disordered systems: vortices in impure superconductors, amorphous magnets, and nematic liquid crystals in random porous media. All these systems can be described by the random-field or…
Heusler alloys, renowned for their multifunctionality and capacity for vast elemental customization, are primarily classified into half-Heusler (XYZ) and full-Heusler (X2YZ) structural types. Typically, the 18-electron half-Heusler and the…
We study the effect of impurities on the ground state and the low-temperature dc transport in a 1D chain and quasi-1D systems of many parallel chains. We assume that strong interactions impose a short-range periodicicity of the electron…
We report $^{59}$Co NMR and transport measurements on $n$-type filled skutterudites Ba$_x$Yb$_y$Co$_4$Sb$_{12}$ and $A$$_x$Co$_4$Sb$_{12}$ ($A$= Ba, Sr), promising thermoelectric materials. The results demonstrate consistently that a…
Partial disorder --the microscopic coexistence of long-range magnetic order and disorder-- is a rare phenomenon, that has been experimental and theoretically reported in some Ising- or easy plane-spin systems, driven by entropic effects at…
The pseudogap regime of high-temperature cuprates harbours diverse manifestations of electronic ordering whose exact nature and universality remain debated. Here, we show that the short-ranged charge order recently reported in the normal…
Half-Heusler compounds usually exhibit relatively higher lattice thermal conductivity that is undesirable for thermoelectric applications. Here we demonstrate by first-principles calculations and Boltzmann transport theory that the BiBaK…